2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid

C12H22N4O2 — CID 79809718

IUPAC2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid
SMILESCCC(CC)(NCc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-12(6-2,11(17)18)14-7-10-13-8-15-16(10)9(3)4/h8-9,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyUPHLQXMRTWXFPJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.59
Rot. Bonds7

About 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid

2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid (PubChem CID 79809718) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid
PubChem CID79809718
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC Name2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid
SMILESCCC(CC)(NCc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C12H22N4O2/c1-5-12(6-2,11(17)18)14-7-10-13-8-15-16(10)9(3)4/h8-9,14H,5-7H2,1-4H3,(H,17,18)
InChIKeyUPHLQXMRTWXFPJ-UHFFFAOYSA-N
XLogP1.59
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-Ethyl-1,2,4-triazol-3-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789171
3,3,3-Trifluoro-2-methyl-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 79789174
3,3,3-Trifluoro-2-methyl-2-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylamino]propanoic acid
CID 79789679
3,3,3-Trifluoro-2-methyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 79790961
3,3,3-Trifluoro-2-methyl-2-[(2-propyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 79791593
3,3,3-Trifluoro-2-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]propanoic acid
CID 81667619
(2S)-2-amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356094
2-Amino-5-[(2-methyl-1,2,4-triazol-3-yl)methylamino]pentanoic acid
CID 67356098
(2S)-2-amino-6-[(2-methyl-1,2,4-triazol-3-yl)methylamino]hexanoic acid
CID 89765345
2-Amino-6-[(2-methyl-1,2,4-triazol-3-yl)methylamino]hexanoic acid
CID 89765346
(2S)-2-amino-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butanoic acid
CID 89765748
2-Amino-4-[(2-methyl-1,2,4-triazol-3-yl)methylamino]butanoic acid
CID 89765749

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid (CID 79809718) is 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid is CCC(CC)(NCc1ncnn1C(C)C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid?
The InChIKey is UPHLQXMRTWXFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c1-5-12(6-2,11(17)18)14-7-10-13-8-15-16(10)9(3)4/h8-9,14H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid?
2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid has a molecular weight of 254.33 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 79809718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).